VSpipe, an Integrated Resource for Virtual Screening and Hit Selection: Applications to Protein Tyrosine Phospahatase Inhibition

VSpipe, an Integrated Resource for Virtual Screening and Hit Selection: Applications to Protein Tyrosine Phospahatase Inhibition

The use of computational tools for virtual screening provides a cost-efficient approach to select starting points for drug development. We have developed VSpipe, a user-friendly semi-automated pipeline for structure-based virtual screening. VSpipe uses the existing tools AutoDock and OpenBabel toget...

Full description

Bibliographic Details
Main Authors: Sandra Álvarez-Carretero, Niki Pavlopoulou, James Adams, Jane Gilsenan, Lydia Tabernero
Format: Article
Language:English
Published: MDPI AG 2018-02-01
Series:Molecules
Subjects:
computational screening
virtual screening (VS)
protein tyrosine phosphatase (PTP)
ligand efficiency indices (LEIs)
drug discovery
Online Access:http://www.mdpi.com/1420-3049/23/2/353

Internet

http://www.mdpi.com/1420-3049/23/2/353

Similar Items